dc.creator | Graciani Alonso, Jesús | es |
dc.creator | Hamad, Said | es |
dc.creator | Fernández Sanz, Javier | es |
dc.date.accessioned | 2017-04-26T12:29:57Z | |
dc.date.available | 2017-04-26T12:29:57Z | |
dc.date.issued | 2009 | |
dc.identifier.citation | Graciani Alonso, J., Hamad, S. y Fernández Sanz, J. (2009). Changing the physical and chemical properties of titanium oxynitrides TiN1-x Ox by changing the composition. Physical Review B - Condensed Matter and Materials Physics, 80 (18), 184112-. | |
dc.identifier.issn | 1098-0121 | es |
dc.identifier.uri | http://hdl.handle.net/11441/58662 | |
dc.description.abstract | The stability and structural properties of titanium oxynitrides, TiN1-x Ox, of different compositions are theoretically analyzed by means of first-principles periodic density-functional calculations. We show that at x=0.55-0.6 there is a change in the preferred structure from that of NaCl type to the α-TiO arrangement. For the NaCl-type structure the cell volume increases with x while it decreases with x for the α-TiO structure. The bulk moduli are always much larger for NaCl-type structures than for α-TiO and they decrease as the amount of O increases, moving from 280 GPa for TiN to 226 GPa for TiO (NaCl-type structure) or 197 GPa for α-TiO. Changes in the electronic structure with the composition are also considered. In general we found that in the two types of structure (NaCl and α-TiO), both the band gap and the ionic character increase with the O concentration. | es |
dc.description.sponsorship | Ministerio de Ciencia e Innovación MAT2008-04918 | es |
dc.description.sponsorship | Consolider Ingenio CSD2008–00023 | es |
dc.format | application/pdf | es |
dc.language.iso | eng | es |
dc.publisher | American Physical Society | es |
dc.relation.ispartof | Physical Review B - Condensed Matter and Materials Physics, 80 (18), 184112-. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | Changing the physical and chemical properties of titanium oxynitrides TiN1-x Ox by changing the composition | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
dc.type.version | info:eu-repo/semantics/publishedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Química Física | es |
dc.relation.projectID | MAT2008-04918 | es |
dc.relation.projectID | CSD2008–00023 | es |
dc.relation.publisherversion | 10.1103/PhysRevB.80.184112 | es |
dc.identifier.doi | http://dx.doi.org/10.1103/PhysRevB.80.184112 | es |
idus.format.extent | 10 p. | es |
dc.journaltitle | Physical Review B - Condensed Matter and Materials Physics | es |
dc.publication.volumen | 80 | es |
dc.publication.issue | 18 | es |
dc.publication.initialPage | 184112 | es |
dc.contributor.funder | Ministerio de Ciencia e Innovación (MICIN). España | |
dc.contributor.funder | Ministerio de Educación y Ciencia (MEC). España | |